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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B97D3/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A1
1 2 yes CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at B97D3/Def2TZVPP
 hartrees
Energy at 0K-190.620085
Energy at 298.15K 
HF Energy-190.620085
Nuclear repulsion energy88.137494
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B97D3/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3007 2966 41.25 243.98 0.12 0.21
2 A1 2260 2229 800.55 32.01 0.48 0.65
3 A1 1744 1720 27.06 2.73 0.70 0.82
4 A1 1456 1436 4.11 15.15 0.51 0.68
5 A1 907 895 6.71 44.77 0.21 0.35
6 B1 985 972 22.43 0.56 0.75 0.86
7 B1 625 617 17.90 0.38 0.75 0.86
8 B1 216 213 0.42 2.51 0.75 0.86
9 B2 3068 3025 13.74 150.41 0.75 0.86
10 B2 1046 1032 1.69 0.40 0.75 0.86
11 B2 429 423 6.70 2.30 0.75 0.86
12 B2 157i 155i 15.58 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7792.6 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 7685.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B97D3/Def2TZVPP
ABC
9.76455 0.13834 0.13640

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.878
C2 0.000 0.000 -0.558
C3 0.000 0.000 0.720
O4 0.000 0.000 1.901
H5 0.000 0.925 -2.461
H6 0.000 -0.925 -2.461

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32012.59823.77911.09371.0937
C21.32011.27812.45902.11602.1160
C32.59821.27811.18093.31293.3129
O43.77912.45901.18094.45904.4590
H51.09372.11603.31294.45901.8510
H61.09372.11603.31294.45901.8510

picture of Propadienal state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C1 H5 122.200
C2 C1 H6 122.200 C2 C3 O4 180.000
H5 C1 H6 115.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.097      
2 C -0.189      
3 C 0.216      
4 O -0.161      
5 H 0.116      
6 H 0.116      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.660 2.660
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.626 0.000 0.000
y 0.000 -22.515 0.000
z 0.000 0.000 -21.824
Traceless
 xyz
x -0.457 0.000 0.000
y 0.000 -0.289 0.000
z 0.000 0.000 0.747
Polar
3z2-r21.493
x2-y2-0.112
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.138 0.000 0.000
y 0.000 3.723 0.000
z 0.000 0.000 11.151


<r2> (average value of r2) Å2
<r2> 82.821
(<r2>)1/2 9.101

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B97D3/Def2TZVPP
 hartrees
Energy at 0K-190.621629
Energy at 298.15K 
HF Energy-190.621629
Nuclear repulsion energy88.397834
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B97D3/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3096 3053 11.41 127.53 0.69 0.81
2 A' 3022 2980 36.87 184.87 0.13 0.23
3 A' 2158 2128 786.92 40.09 0.49 0.66
4 A' 1708 1684 7.35 2.57 0.44 0.62
5 A' 1457 1437 1.13 15.61 0.52 0.68
6 A' 1056 1041 16.65 4.75 0.10 0.18
7 A' 931 918 3.30 36.72 0.14 0.25
8 A' 492 485 9.65 4.90 0.69 0.82
9 A' 178 175 19.28 6.55 0.74 0.85
10 A" 994 981 22.48 0.90 0.75 0.86
11 A" 692 682 10.48 0.68 0.75 0.86
12 A" 268 265 1.67 3.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8025.2 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 7915.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B97D3/Def2TZVPP
ABC
5.04583 0.14557 0.14148

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.028 -1.504 0.000
C2 0.000 -0.660 0.000
C3 -0.346 0.598 0.000
O4 -0.879 1.644 0.000
H5 2.070 -1.174 0.000
H6 0.873 -2.584 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33012.51093.68041.09311.0910
C21.33011.30422.46582.13302.1130
C32.51091.30421.17422.99613.4072
O43.68042.46581.17424.07894.5766
H51.09312.13302.99614.07891.8494
H61.09102.11303.40724.57661.8494

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 144.784 C2 C1 H5 123.039
C2 C1 H6 121.236 C2 C3 O4 168.408
H5 C1 H6 115.724
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.122      
2 C -0.187      
3 C 0.234      
4 O -0.145      
5 H 0.104      
6 H 0.116      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.832 -1.503 0.000 2.370
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.908 -0.912 0.000
y -0.912 -22.849 0.000
z 0.000 0.000 -22.767
Traceless
 xyz
x 0.900 -0.912 0.000
y -0.912 -0.511 0.000
z 0.000 0.000 -0.388
Polar
3z2-r2-0.777
x2-y20.941
xy-0.912
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.880 -2.765 0.000
y -2.765 8.986 0.000
z 0.000 0.000 3.273


<r2> (average value of r2) Å2
<r2> 80.347
(<r2>)1/2 8.964